Cation-doped LiNi_(0.8)Co_(0.1)Mn_(0.1)O_(2) cathode with high rate performance

The nickel-rich layered cathode material LiNi_(0.8)Co_(0.1)Mn_(0.1)O_(2)(NCM811)has high energy density,lower cost and is a promising cathode material currently under development.However,its electrochemical and structural stability is poor during cycling.Among the many modification methods,cation doping has been consistently proven to be an effective strategy for enhancing electrochemical performance.Herein,the NCM811 cathode material was modified by solid-phase reactions with Mg and Al doped.In addition,the corresponding mechanism of NCM811 cathode material-doped modification is explored by density functional theory(DFT)calculations,and we have extended this approach to other ternary cathode materials with different ratios and obtained universal laws.Combined with DFT calculations,the results show that Mg2+occupies the Li+site and reduces the degree of Li^(+)/Ni^(2+) mixture;Al^(3+) acts as a structural support during charging and discharging to prevent structural collapse.The electrochemical properties were tested by an electrochemical workstation and the LAND system,and the results showed that the capacity retention rate increased to varying degrees from 63.66%to 69.87%and 89.05%for NCM811-Mg and NCM811-Al at room temperature after 300 cycles,respectively.This study provides a theoretical basis and design strategy for commercializing cationic-doped modification of nickel-rich cathode materials.

Multi-objective global optimization approach predicted quasi-layered ternary TiOS crystals with promising photocatalytic properties

Titanium dioxide(TiO_(2))has attracted considerable research attentions for its promising applications in solar cells and photocatalytic devices.However,the intrinsic challenge lies in the relatively low energy conversion efficiency of TiO_(2),primarily attributed to the substantial band gaps(exceeding 3.0 eV)associated with its rutile and anatase phases.Leveraging multi-objective global optimization,we have identified two quasi-layered ternary Ti-O-S crystals,composed of titanium,oxygen,and sulfur.The calculations of formation energy,phonon dispersions,and thermal stability confirm the chemical,dynamical and thermal stability of these newly discovered phases.Employing the state-of-art hybrid density functional approach and many-body perturbation theory(quasiparticle GW approach and Bethe-Salpeter equation),we calculate the optical properties of both the TiOS phases.Significantly,both phases show favorable photocatalytic characteristics,featuring band gaps suitable for visible optical absorption and appropriate band alignments with water for effective charge carrier separation.Therefore,ternary compound TiOS holds the potential for achieving high-efficiency photochemical conversion,showing our multi-objective global optimization provides a new approach for novel environmental and energy materials design with multicomponent compounds.

Solar-driven CO_(2) conversion to methane and methanol using different nanostructured Cu_(2)O-based catalysts modified with Au nanoparticles

This work describes the use of TiO_(2)nanotubes-based electrodes(TNT)modified with Cu_(2)O nanostructures and gold nanoparticles for the photoelectroreduction of CO_(2)to produce value-added compounds.A thin layer of polydopamine was used as both an adherent agent and an electron transfer mediator,due to itsπ-conjugated electron system.The highest production yield was achieved using a TNT@PDA/Nc/Au40%electrode,with Faradaic efficiencies of 47.4%(110.5μM cm^(-2))and 27.8%(50.4μM cm^(-2))for methanol and methane,respectively.The performance of the photoelectrodes was shown to be Cu_(2)O facet-dependent,with cubic structures leading to greater conversion of CO_(2)to methanol(43%)and methane(27%),compared to the octahedral morphology,while a higher percentage of metallic gold on the nanostructured Cu_(2)O surface was mainly important for CH4production.Density functional theory(DFT)calculations supported these findings,attributing the superior photoelectrocatalytic performance of the TNT@PDA/Nc/Au40%electrode for CH4generation to the formation of an OCH3intermediate bonded to Au atoms.Studies using isotope-labeling and analysis by gas chromatograph-mass(GC-MS)demonstrated that13CO_(2)was the source for photoelectrocatalytic generation of13CH3OH and13CH313CH2OH.

Machine learning algorithms able to predict the prognosis of gastric cancer patients treated with immune checkpoint inhibitors

BACKGROUND Although immune checkpoint inhibitors(ICIs)have demonstrated significant survival benefits in some patients diagnosed with gastric cancer(GC),existing prognostic markers are not universally applicable to all patients with advanced GC.AIM To investigate biomarkers that predict prognosis in GC patients treated with ICIs and develop accurate predictive models.METHODS Data from 273 patients diagnosed with GC and distant metastasis,who un-derwent≥1 cycle(s)of ICIs therapy were included in this study.Patients were randomly divided into training and test sets at a ratio of 7:3.Training set data were used to develop the machine learning models,and the test set was used to validate their predictive ability.Shapley additive explanations were used to provide insights into the best model.RESULTS Among the 273 patients with GC treated with ICIs in this study,112 died within 1 year,and 129 progressed within the same timeframe.Five features related to overall survival and 4 related to progression-free survival were identified and used to construct eXtreme Gradient Boosting(XGBoost),logistic regression,and decision tree.After comprehensive evaluation,XGBoost demonstrated good accuracy in predicting overall survival and progression-free survival.CONCLUSION The XGBoost model aided in identifying patients with GC who were more likely to benefit from ICIs therapy.Patient nutritional status may,to some extent,reflect prognosis.

A cascade of in situ conversion of bicarbonate to CO_(2) and CO_(2) electroreduction in a flow cell with a Ni-N-S catalyst

Combination of CO_(2) capture using inorganic alkali with subsequently electrochemical conversion of the resultant HCO_(3)^(-)to high-value chemicals is a promising route of low cost and high efficiency.The electrochemical reduction of HCO_(3)^(-)is challenging due to the inaccessible of negatively charged molecular groups to the electrode surface.Herein,we adopt a comprehensive strategy to tackle this challenge,i.e.,cascade of in situ chemical conversion of HCO_(3)^(-)to CO_(2) and CO_(2) electrochemical reduction in a flow cell.With a tailored Ni-N-S single atom catalyst(SACs),where sulfur(S)atoms located in the second shell of Ni center,the CO_(2)electroreduction(CO_(2)ER)to CO is boosted.The experimental results and density functional theory(DFT)calculations reveal that the introduction of S increases the p electron density of N atoms near Ni atom,thereby stabilizing^(*)H over N and boosting the first proton coupled electron transfer process of CO_(2)ER,i.e.,^(*)+e^(-)+^(*)H+^(*)CO_(2)→^(*)COOH.As a result,the obtained catalyst exhibits a high faradaic efficiency(FE_(CO)~98%)and a low overpotential of 425 mV for CO production as well as a superior turnover frequency(TOF)of 47397 h^(-1),outcompeting most of the reported Ni SACs.More importantly,an extremely high FECOof 90%is achieved at 50 mA cm^(-2)in the designed membrane electrode assembly(MEA)cascade electrolyzer fed with liquid bicarbonate.This work not only highlights the significant role of the second coordination on the first coordination shell of the central metal for CO_(2)ER,but also provides an alternative and feasible strategy to realize the electrochemical conversion of HCO_(3)^(-)to high-value chemicals.

An Algorithm for Short-Circuit Current Interval in Distribution Networks with Inverter Type Distributed Generation Based on Affine Arithmetic

During faults in a distribution network,the output power of a distributed generation(DG)may be uncertain.Moreover,the output currents of distributed power sources are also affected by the output power,resulting in uncertainties in the calculation of the short-circuit current at the time of a fault.Additionally,the impacts of such uncertainties around short-circuit currents will increase with the increase of distributed power sources.Thus,it is very important to develop a method for calculating the short-circuit current while considering the uncertainties in a distribution network.In this study,an affine arithmetic algorithm for calculating short-circuit current intervals in distribution networks with distributed power sources while considering power fluctuations is presented.The proposed algorithm includes two stages.In the first stage,normal operations are considered to establish a conservative interval affine optimization model of injection currents in distributed power sources.Constrained by the fluctuation range of distributed generation power at the moment of fault occurrence,the model can then be used to solve for the fluctuation range of injected current amplitudes in distributed power sources.The second stage is implemented after a malfunction occurs.In this stage,an affine optimization model is first established.This model is developed to characterizes the short-circuit current interval of a transmission line,and is constrained by the fluctuation range of the injected current amplitude of DG during normal operations.Finally,the range of the short-circuit current amplitudes of distribution network lines after a short-circuit fault occurs is predicted.The algorithm proposed in this article obtains an interval range containing accurate results through interval operation.Compared with traditional point value calculation methods,interval calculation methods can provide more reliable analysis and calculation results.The range of short-circuit current amplitude obtained by this algorithm is slightly larger than those obtained using the Monte Carlo algorithm and the Latin hypercube sampling algorithm.Therefore,the proposed algorithm has good suitability and does not require iterative calculations,resulting in a significant improvement in computational speed compared to the Monte Carlo algorithm and the Latin hypercube sampling algorithm.Furthermore,the proposed algorithm can provide more reliable analysis and calculation results,improving the safety and stability of power systems.

Hemoglobin loss method calculates blood loss during pancreaticoduodenectomy and predicts bleeding-related risk factors

BACKGROUND The common clinical method to evaluate blood loss during pancreaticoduoden-ectomy(PD)is visual inspection,but most scholars believe that this method is extremely subjective and inaccurate.Currently,there is no accurate,objective me-thod to evaluate the amount of blood loss in PD patients.We retrospectively analyzed the clinical data of 341 patients who underwent PD in Shandong Provincial Hospital from March 2017 to February 2019.According to different surgical methods,they were divided into an open PD(OPD)group and a laparoscopic PD(LPD)group.The differences and correlations between the in-traoperative estimation of blood loss(IEBL)obtained by visual inspection and the intraoperative calculation of blood loss(ICBL)obtained using the Hb loss method were analyzed.ICBL,IEBL and perioperative calculation of blood loss(PCBL)were compared between the two groups,and single-factor regression analysis was performed.RESULTS There was no statistically significant difference in the preoperative general patient information between the two groups(P>0.05).PD had an ICBL of 743.2(393.0,1173.1)mL and an IEBL of 100.0(50.0,300.0)mL(P<0.001).There was also a certain correlation between the two(r=0.312,P<0.001).Single-factor analysis of ICBL showed that a history of diabetes[95%confidence interval(CI):53.82-549.62;P=0.017]was an independent risk factor for ICBL.In addition,the single-factor analysis of PCBL showed that body mass index(BMI)(95%CI:0.62-76.75;P=0.046)and preoperative total bilirubin>200μmol/L(95%CI:7.09-644.26;P=0.045)were independent risk factors for PCBL.The ICBLs of the LPD group and OPD group were 767.7(435.4,1249.0)mL and 663.8(347.7,1138.2)mL,respectively(P>0.05).The IEBL of the LPD group 200.0(50.0,200.0)mL was slightly greater than that of the OPD group 100.0(50.0,300.0)mL(P>0.05).PCBL was greater in the LPD group than the OPD group[1061.6(612.3,1632.3)mL vs 806.1(375.9,1347.6)mL](P<0.05).CONCLUSION The ICBL in patients who underwent PD was greater than the IEBL,but there is a certain correlation between the two.The Hb loss method can be used to evaluate intraoperative blood loss.A history of diabetes,preoperative bilirubin>200μmol/L and high BMI increase the patient's risk of bleeding.

Optimization of Generator Based on Gaussian Process Regression Model with Conditional Likelihood Lower Bound Search

The noise that comes from finite element simulation often causes the model to fall into the local optimal solution and over fitting during optimization of generator.Thus,this paper proposes a Gaussian Process Regression(GPR)model based on Conditional Likelihood Lower Bound Search(CLLBS)to optimize the design of the generator,which can filter the noise in the data and search for global optimization by combining the Conditional Likelihood Lower Bound Search method.Taking the efficiency optimization of 15 kW Permanent Magnet Synchronous Motor as an example.Firstly,this method uses the elementary effect analysis to choose the sensitive variables,combining the evolutionary algorithm to design the super Latin cube sampling plan;Then the generator-converter system is simulated by establishing a co-simulation platform to obtain data.A Gaussian process regression model combing the method of the conditional likelihood lower bound search is established,which combined the chi-square test to optimize the accuracy of the model globally.Secondly,after the model reaches the accuracy,the Pareto frontier is obtained through the NSGA-II algorithm by considering the maximum output torque as a constraint.Last,the constrained optimization is transformed into an unconstrained optimizing problem by introducing maximum constrained improvement expectation(CEI)optimization method based on the re-interpolation model,which cross-validated the optimization results of the Gaussian process regression model.The above method increase the efficiency of generator by 0.76%and 0.5%respectively;And this method can be used for rapid modeling and multi-objective optimization of generator systems.

Effects of CT based Voxel Phantoms on Dose Distribution Calculated with Monte Carlo Method

A few CT-based voxel phantoms were produced to investigate the sensitivity of Monte Carlo simulations of X-ray beam and electron beam to the proportions of elements and the mass densities of the materials used to express the patient’s anatomical structure. The human body can be well outlined by air, lung, adipose, muscle, soft bone and hard bone to calculate the dose distribution with Monte Carlo method. The effects of the calibration curves established by using various CT scanners are not clinically significant based on our investigation. The deviation from the values of cumulative dose volume histogram derived from CT-based voxel phantoms is less than 1% for the given target.

外部验证CALCULATE量表预测重症监护病房老年患者压力性损伤的价值

目的通过外部验证评估CALCULATE量表预测ICU老年患者压力性损伤(PI)的价值。方法回顾性分析上海市浦东医院综合ICU内2018年1月-2018年12月收治的老年患者临床资料,根据ICU期间是否发生PI分为PI组和非PI组。从区分度,校准度和有效性等方面评估CALCULATE量表的效能。结果最终纳入研究老年患者614例,ICU期间发生PI患者70例(11.4%),大部分是1、2期(97.1%),最常见部位是骶尾部(77.3%),CALCULATE量表预测PI的AUC为0.724(95%CI:0.687~0.759),优于传统的Braden量表的AUC(0.633)(95%CI:0.594~0.672),统计值Z=6.326(P<0.001);多因素二元Logistic回归显示,CALCULATE量表评分大于3分是独立危险因素(OR=3.835,95%CI:2.522~5.832,P<0.001);Hosmer-Lemeshow检验显示,CALCULATE量表的校准度较差(χ^(2)=15.103,P=0.004),决策曲线分析显示,CALCULATE量表具有较好的临床应用效能。结论CALCULATE量表预测ICU老年患者PI有一定的价值,但仍有待进一步完善。

High‑Quality Epitaxial N Doped Graphene on SiC with Tunable Interfacial Interactions via Electron/Ion Bridges for Stable Lithium‑Ion Storage

Tailoring the interfacial interaction in SiCbased anode materials is crucial to the accomplishment of higher energy capacities and longer cycle lives for lithium-ion storage.In this paper,atomic-scale tunable interfacial interaction is achieved by epitaxial growth of high-quality N doped graphene(NG)on SiC(NG@SiC).This well-designed NG@SiC heterojunction demonstrates an intrinsic electric field with intensive interfacial interaction,making it an ideal prototype to thoroughly understand the configurations of electron/ion bridges and the mechanisms of interatomic electron migration.Both density functional theory(DFT)analysis and electrochemical kinetic analysis reveal that these intriguing electron/ion bridges can control and tailor the interfacial interaction via the interfacial coupled chemical bonds,enhancing the interfacial charge transfer kinetics and preventing pulverization/aggregation.As a proof-of-concept study,this well-designed NG@SiC anode shows good reversible capacity(1197.5 mAh g^(−1)after 200 cycles at 0.1 A g^(−1))and cycling durability with 76.6%capacity retention at 447.8 mAh g^(−1)after 1000 cycles at 10.0 A g^(−1).As expected,the lithium-ion full cell(LiFePO_(4)/C//NG@SiC)shows superior rate capability and cycling stability.This interfacial interaction tailoring strategy via epitaxial growth method provides new opportunities for traditional SiC-based anodes to achieve high-performance lithium-ion storage and beyond.

Heterostructured bimetallic phosphide nanowire arrays with latticetorsion interfaces for efficient overall water splitting

Designing cost-effective and high-efficiency electrocatalysts is critical to the water splitting performance during hydrogen generation.Herein,we have developed Fe_(2)P-Co_(2)P heterostructure nanowire arrays with excellent lattice torsions and grain boundaries for highly efficient water splitting.According to the microstructural investigations and theoretical calculations,the lattice torsion interface not only contributes to the exposure of more active sites but also effectively tunes the adsorption energy of hydrogen/oxygen intermediates via the accumulation of charge redistribution.As a result,the Fe_(2)P-Co_(2)P heterostructure nanowire array exhibits exceptional bifunctional catalytic activity with overpotentials of 65 and 198 mV at 10 mA cm^(-2) for hydrogen and oxygen evolution reactions,respectively.Moreover,the Fe_(2)P-Co_(2)P/NF-assembled electrolyzer can deliver 10 mA cm^(-2) at an ultralow voltage of1.51 V while resulting in a high solar-to-hydrogen conversion efficiency of 19.8%in the solar-driven water electrolysis cell.

Detection of colorectal adenomas using artificial intelligence models in patients with chronic hepatitis C

BACKGROUND Hepatitis C virus is known for its oncogenic potential,especially in hepatocellular carcinoma and non-Hodgkin lymphoma.Several studies have shown that chronic hepatitis C(CHC)has an increased risk of the development of colorectal cancer(CRC).AIM To analyze this positive relationship and develop an artificial intelligence(AI)-based tool using machine learning(ML)algorithms to stratify these patient populations into risk groups for CRC/adenoma detection.METHODS To develop the AI automated calculator,we applied ML to train models to predict the probability and the number of adenomas detected on colonoscopy.Data sets were split into 70:30 ratios for training and internal validation.The Scikit-learn standard scaler was used to scale values of continuous variables.Colonoscopy findings were used as the gold standard and deep learning architecture was used to train six ML models for prediction.A Flask(customizable Python framework)application programming interface(API)was used to deploy the trained ML model with the highest accuracy as a web application.Finally,Heroku was used for the deployment of the web-based API to https://adenomadetection.herokuapp.com.RESULTS Of 415 patients,206 had colonoscopy results.On internal validation,the Bernoulli naive Bayes model predicted the probability of adenoma detection with the highest accuracy of 56%,precision of 55%,recall of 55%,and F1 measure of 54%.Support vector regressor predicted the number of adenomas with the least mean absolute error of 0.905.CONCLUSION Our AI-based tool can help providers stratify patients with CHC for early referral for screening colonoscopy.Along with providing a numerical percentage,the calculator can also comment on the number of adenomatous polyps a gastroenterologist can expect,prompting a higher adenoma detection rate.

Ascertainment Corrected Prevalence Rate (ACPR) of Leukopenia in Workers Exposed to Benzene in Small-Scale Industries Calculated With Capture-Recapture Methods

ACPRs of leukopenia in peripheral blood of workers exposed to benzene in small-scale industries are calculated using capture-recapture methods. The results from two figures with 6-month apart demonstrate that the ACPR in workers exposed to benzene is 36.81(29. 14-44.48)%, significantly higher than that of control 12.71(7.20-18.22)% (P<0.05),with a relative risk of 2.9. The prevalences of 4 cross-sectional investigations in exposure group calculated with routine method are 18.73%, 26.37%, 27.93%, and 36.76% respectively;in controls, 8.38%, 6.85%, 7.94%, and 15.00% respectively and all fall in the range of 95% CI of ACPR. It is suggested that the methods of calculating ACPR by capture-recapture methods is simple, feasible and efficient, with the results more precise than with traditional methods.

Drug adulteration analysis based on complexation with cyclodextrin and metal ions using ion mobility spectrometry

Drug adulteration and contamination are serious threats to human health therefore,their accurate monitoring is very important.Allopurinol(Alp)and theophylline(Thp)are commonly used drugs for the treatment of gout and bronchitis,while their isomers hypoxanthine(Hyt)and theobromine(Thm)have no effect and affect the efficacy of the drug.In this work,the drug isomers of Alp/Hyt and Thp/Thm are simply mixed withα-,β-,γ-cyclodextrin(CD)and metal ions and separated using trapped ion mobility spectrometry-mass spectrometry(TIMS-MS).TIMS-MS results showed that Alp/Hyt and Thp/Thm isomers could interact with CD and metal ions and form corresponding binary or ternary complexes to achieve their TIMS separation.Different metal ions and CDs showed different separation effect for the isomers,among which Alp and Hyt could be successfully distinguished from the complexes of[Alp/Hyt+γ-CD+Cu–H]^(+)with separation resolution(RP–P)of 1.51;whereas Thp and Thm could be baseline separated by[Thp/Thm+γ-CD+Ca–H]^(+)with RP–P of 1.96.Besides,chemical calculations revealed that the complexes were in the inclusion forms,and microscopic interactions were somewhat different,making their mobility separation.Moreover,relative and absolute quantification was investigated with an internal standard to determine the precise isomers content,and good linearity(R^(2)>0.99)was obtained.Finally,the method was applied for the adulteration detection where different drugs and urine were analyzed.In addition,due to the advantages of fast speed,simple operation,high sensitivity,and no chromatographic separation required,the proposed method provides an effective strategy for the drug adulteration detection of isomers.

Bounding Free Energy Difference with Flow Matching

We introduce a method for computing the Helmholtz free energy using the flow matching technique. Unlike previous work that utilized flow-based models for variational free energy calculations, this method provides bounds for free energy estimation based on targeted free energy perturbation by performing calculations on samples from both ends of the mapping. We demonstrate applications of the present method by estimating the free energy of a classical Coulomb gas in a harmonic trap.

Enhancing effect of choline chloride-based deep eutectic solvents with polyols on the aqueous solubility of curcumin–insight from experiment and theoretical calculation

The development of green solvents for enhancing aqueous solubility of drug curcumin remains a challenge. This study explores the enhancing effect of deep eutectic solvents(DESs) on the aqueous solubility of curcumin(CUR) via experiment and theoretical calculation. Choline chloride-based DESs with polyols 1,2-propanediol(1,2-PDO), 1,3-propanediol, ethylene glycol, and glycerol as hydrogen bond donors were prepared and used as co-solvents. The CUR aqueous solubility increased with increasing the DESs content at temperature of 303.15-318.15 K, especially in aqueous ChCl/1,2-PDO(mole ratio 1:4) solutions. The positive apparent molar volume values and reduced density gradient analysis confirmed the existence of strong interactions between CUR and solvent. The van der Waals interactions and hydrogen bonding coexisted in DESs monomer retained the stability of DESs structure after introducing CUR. Moreover,the lower interaction energy of DESs…CUR system than that of the counterpart DESs further proved the strong interaction between CUR and DESs. The lowest interaction energy of ChCl/1,2-PDO…CUR system indicated that this system was the most stable and ChCl/1,2-PDO was promising for CUR dissolution.This work provides efficient solvents for utilizing curcumin, contributing to a deep insight into the interactions between DES and CUR at the molecular level, and the role of DESs on enhancing drugs solubility.

High-frequency supercapacitors with phosphorus-doped Ketjen black

Compact supercapacitors(SCs)have attracted attention for their great potential to replace bulky aluminum electrolytic capacitors(AECs)in alternating current(AC)line filtering applications.Herein,the fabrication of a high-frequency SC is reported using Ketjen black(KB)nanoparticles doped with phosphorus(P)to achieve a high areal capacitance of up to 2.26 mF cm^(-2)along with a high-rate capability,with a phase angle of-80.2°at 120 Hz.The high performance of the phosphorus-doped KB(designated PKB)SC with a 6 M KOH aqueous electrolyte is associated with its increased surface wettability and additional capacitive sites provided by the P-doping.Density functional theory(DFT)calculations further indicate that the P-doping enhances the interactions between the electrolyte ions and the carbon surface,thus leading to an improved electrochemical performance.These results suggest that the P-doped carbonbased SC could be highly favored in replacing conventional AECs in various high-frequency electronic devices.

Diamond/c-BN van der Waals heterostructure with modulated electronic structures

The structural and electronic properties of(100),(110), and(111) diamond/cubic boron nitride(c-BN) heterostructures are systematically investigated by first principles calculation. The interface between diamond and c-BN shows the weak van der Waals interactions, which is confirmed by the interface distance and interface binding energy. The diamond/cBN structures are the direct bandgap semiconductors with moderate bandgap values ranging from 0.647 e V to 2.948 e V.This work helps to promote the application of diamond in electronic and optoelectronic devices.

Pyrrole and Pyrimidine Derivatives as Possible Electron Donors for Colored Charge-Transfer Complexes with a Weakly Electrophilic Energetic Material,FOX-7:A Theoretical Study

A number of electron-rich heterocycles are studied as potential reagents for visual colorimetric detection of FOX-7 due to colored charge-transfer complexes formation.The obtained results suggest that pyrrole and pyrimidine derivatives can form such complexes playing the role of electron donors despite a low electrophilicity of FOX-7.Density functional theory calculations,as well as quantum theory of atoms in molecules analysis,suggest stacking binding mode as the most preferable one with the binding energy of about 21-36 kJ/mol.All the complexes demonstrate a clear single charge-transfer absorption band in the visible region and the expected colors of the complexes are varying from violet and blue to red and orange.The calculations of the crystalline state of the studied complexes indicate high lattice energies,which are higher than that of pure FOX-7 and are close to the recently reported hydrogen-bonded complex of FOX-7 with 1,10-phenanthroline.Additional analysis of the studied charge-transfer complexes using properties based on density difference grids clearly suggests the acceptor role of FOX-7 in the complexes.This analysis can be effectively applied to identify the nature of other possible complexes of FOX-7,in which its role is unclear because of the specific reactivity,namely,both weak electrophilic and nucleophilic properties at the same time.